1-methylsulfonyl-3-[[3-pyridin-4-yl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]urea

C17H15F3N6O3S — CID 164615837

IUPAC1-methylsulfonyl-3-[[3-pyridin-4-yl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]urea
SMILESCS(=O)(=O)NC(=O)NCc1cn(-c2ccc(C(F)(F)F)nc2)nc1-c1ccncc1
InChIInChI=1S/C17H15F3N6O3S/c1-30(28,29)25-16(27)23-8-12-10-26(24-15(12)11-4-6-21-7-5-11)13-2-3-14(22-9-13)17(18,19)20/h2-7,9-10H,8H2,1H3,(H2,23,25,27)
InChIKeyATPDGZDBMUANDL-UHFFFAOYSA-N
MW440.41 g/mol
LogP2.11
Rot. Bonds5

About 1-methylsulfonyl-3-[[3-pyridin-4-yl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]urea

1-methylsulfonyl-3-[[3-pyridin-4-yl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]urea (PubChem CID 164615837) has the molecular formula C17H15F3N6O3S and a molecular weight of 440.41 g/mol. Its IUPAC name is 1-methylsulfonyl-3-[[3-pyridin-4-yl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]urea.

Molecular Properties

Compound Name1-methylsulfonyl-3-[[3-pyridin-4-yl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]urea
PubChem CID164615837
Molecular FormulaC17H15F3N6O3S
Molecular Weight440.41 g/mol
Exact Mass440.09
IUPAC Name1-methylsulfonyl-3-[[3-pyridin-4-yl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]urea
SMILESCS(=O)(=O)NC(=O)NCc1cn(-c2ccc(C(F)(F)F)nc2)nc1-c1ccncc1
InChIInChI=1S/C17H15F3N6O3S/c1-30(28,29)25-16(27)23-8-12-10-26(24-15(12)11-4-6-21-7-5-11)13-2-3-14(22-9-13)17(18,19)20/h2-7,9-10H,8H2,1H3,(H2,23,25,27)
InChIKeyATPDGZDBMUANDL-UHFFFAOYSA-N
XLogP2.11
TPSA118.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.41
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-methylsulfonyl-3-[[3-pyridin-4-yl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]urea with MolForge

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Related Compounds

N-[(2-pyridin-4-yl-3-pyridinyl)methyl]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 91816053
(3S)-N-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]-3-[4-(trifluoromethyl)phenyl]butanamide
CID 52798075
(2S)-2-ethyl-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide
CID 144826284
N-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]ethanesulfonamide
CID 48947247
4-(2-methylsulfanylimidazol-1-yl)-N-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]benzamide
CID 60604611
2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]cyclopropane-1-carboxamide
CID 60604723
N-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]isoquinoline-1-carboxamide
CID 52822334
N-[(1,3-diphenylpyrazol-4-yl)methyl]-4-(methanesulfonamido)benzamide
CID 42116246
N-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]cyclobutanecarboxamide
CID 49013807
2-(4-chlorophenoxy)-2-methyl-N-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]propanamide
CID 60604754
2-phenylmethoxy-N-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]propanamide
CID 49013444
(2R,4S)-4-hydroxy-N-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]pyrrolidine-2-carboxamide
CID 124703588

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-3-[[3-pyridin-4-yl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]urea?
The IUPAC name of 1-methylsulfonyl-3-[[3-pyridin-4-yl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]urea (CID 164615837) is 1-methylsulfonyl-3-[[3-pyridin-4-yl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]urea.
What is the SMILES notation for 1-methylsulfonyl-3-[[3-pyridin-4-yl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]urea?
The canonical SMILES for 1-methylsulfonyl-3-[[3-pyridin-4-yl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]urea is CS(=O)(=O)NC(=O)NCc1cn(-c2ccc(C(F)(F)F)nc2)nc1-c1ccncc1.
What is the InChIKey of 1-methylsulfonyl-3-[[3-pyridin-4-yl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]urea?
The InChIKey is ATPDGZDBMUANDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N6O3S/c1-30(28,29)25-16(27)23-8-12-10-26(24-15(12)11-4-6-21-7-5-11)13-2-3-14(22-9-13)17(18,19)20/h2-7,9-10H,8H2,1H3,(H2,23,25,27).
What are the key properties of 1-methylsulfonyl-3-[[3-pyridin-4-yl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]urea?
1-methylsulfonyl-3-[[3-pyridin-4-yl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]urea has a molecular weight of 440.41 g/mol, XLogP of 2.11, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-3-[[3-pyridin-4-yl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]urea is sourced from PubChem (CID 164615837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).